(3E,4S)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one

C30H30FN9O2 — CID 164562013

About (3E,4S)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one

(3E,4S)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one (PubChem CID 164562013) has the molecular formula C30H30FN9O2 and a molecular weight of 567.63 g/mol. Its IUPAC name is (3E,4S)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (3E,4S)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one
• PubChem CID: 164562013
• Molecular Formula: C30H30FN9O2
• Molecular Weight: 567.63 g/mol
• Exact Mass: 567.25
• IUPAC Name: (3E,4S)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one
• SMILES: Cc1c(Nc2ncnc3cnc(N4C[C@@H](C)/C(=C\CN(C)C)C4=O)cc23)ccc(Oc2ccc3c(c2)nnn3C)c1F
• InChI: InChI=1S/C30H30FN9O2/c1-17-15-40(30(41)20(17)10-11-38(3)4)27-13-21-24(14-32-27)33-16-34-29(21)35-22-7-9-26(28(31)18(22)2)42-19-6-8-25-23(12-19)36-37-39(25)5/h6-10,12-14,16-17H,11,15H2,1-5H3,(H,33,34,35)/b20-10+/t17-/m1/s1
• InChIKey: GEFOJMQZAYSXCS-YEWRBRKMSA-N
• XLogP: 4.76
• TPSA: 114.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.63
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,4S)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one?

The IUPAC name of (3E,4S)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one (CID 164562013) is (3E,4S)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one.

What is the SMILES notation for (3E,4S)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one?

The canonical SMILES for (3E,4S)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one is Cc1c(Nc2ncnc3cnc(N4C[C@@H](C)/C(=C\CN(C)C)C4=O)cc23)ccc(Oc2ccc3c(c2)nnn3C)c1F.

What is the InChIKey of (3E,4S)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one?

The InChIKey is GEFOJMQZAYSXCS-YEWRBRKMSA-N. The full InChI is InChI=1S/C30H30FN9O2/c1-17-15-40(30(41)20(17)10-11-38(3)4)27-13-21-24(14-32-27)33-16-34-29(21)35-22-7-9-26(28(31)18(22)2)42-19-6-8-25-23(12-19)36-37-39(25)5/h6-10,12-14,16-17H,11,15H2,1-5H3,(H,33,34,35)/b20-10+/t17-/m1/s1.

What are the key properties of (3E,4S)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one?

(3E,4S)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one has a molecular weight of 567.63 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,4S)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 164562013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).